GENERAL INFO

Title: 000291324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1581.06919252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9579 0.1977 2.5960 6.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3240 -133.9486 -169.7668 4.8444 -4.5420 0.8229

JOB |

Energies

Energy Value Units
SCF Done: -1581.06928787 Eh
Zero-point correction 0.295422 Eh
Thermal correction to Energy 0.317040 Eh
Thermal correction to Enthalpy 0.317984 Eh
Thermal correction to Gibbs Free Energy 0.246259 Eh
Sum of electronic and zero-point Energies -1580.773865 Eh
Sum of electronic and thermal Energies -1580.752248 Eh
Sum of electronic and thermal Enthalpies -1580.751303 Eh
Sum of electronic and thermal Free Energies -1580.823028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -0.7312 -2.0996 6.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0223 -133.4725 -168.7682 -1.5660 3.8258 -0.5507

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